1-(4-fluorophenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 205341
• Molecular Formular: C26H20FN3O
• Molecular Mass: 409.4549032
• Monoisotopic Mass: 409.1590405
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H20FN3O/c27-19-12-10-18(11-13-19)24-25-21(20-8-4-5-9-22(20)29-25)16-23(30-24)26(31)28-15-14-17-6-2-1-3-7-17/h1-13,16,29H,14-15H2,(H,28,31)
• InChIKey: FFWUZGLIFBNRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261251
• PubChem CID: 5575764

CALCULATED PROPERTIES

• Acid pKa: 12.395386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.522286
• LogD (pH = 7.4): 5.522288
• Log P: 5.5222917
• Molar Refractivity: 119.2666 cm^3
• Polarizability: 48.975468 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds